| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5194390
Max Phase: Preclinical
Molecular Formula: C24H27F2N3O2
Molecular Weight: 427.50
Associated Items:
Representations
Canonical SMILES: O=C(c1cc2c(F)cc(F)cc2[nH]1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
Standard InChI: InChI=1S/C24H27F2N3O2/c25-17-8-19(26)18-10-21(27-20(18)9-17)22(30)28-1-3-29(4-2-28)23(31)24-11-14-5-15(12-24)7-16(6-14)13-24/h8-10,14-16,27H,1-7,11-13H2
Standard InChI Key: UDCDUUNSNJZOLI-UHFFFAOYSA-N
Associated Targets(Human)
KNS-42 217 Activities
Cannabinoid CB1 receptor 20913 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cannabinoid CB2 receptor 16942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 427.50 | Molecular Weight (Monoisotopic): 427.2071 | AlogP: 3.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 1.17 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.79 | Np Likeness Score: -1.21 |
References
| 1. Alsayed SSR, Suri A, Bailey AW, Lane S, Werry EL, Huang CC, Yu LF, Kassiou M, Sredni ST, Gunosewoyo H.. (2021) Synthesis and antitumour evaluation of indole-2-carboxamides against paediatric brain cancer cells., 12 (11.0): [PMID:34825187] [10.1039/D1MD00065A] |
Source
Source(1):